methyl 4-bromo-3-(2-methylphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 114930
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: c1(c(c(n[nH]1)c1c(C)cccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)c1ccccc1C
• InChI: InChI=1S/C12H11BrN2O2/c1-7-5-3-4-6-8(7)10-9(13)11(15-14-10)12(16)17-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: FGTJOBFVVBRIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-(2-methylphenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-(2-methylphenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-3-(2-methylphenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD16652790
• PubChem SID: 162099794
• PubChem CID: 45496289

CALCULATED PROPERTIES

• Acid pKa: 7.6893883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5134249
• LogD (pH = 7.4): 3.3415701
• Log P: 3.5161576
• Molar Refractivity: 69.0764 cm^3
• Polarizability: 27.047033 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.415

Product Information

• Purity: 95+%